CID 2736332

2-bromo-4-fluorophenyl isothiocyanate

Structural Information

Molecular Formula
C7H3BrFNS
SMILES
C1=CC(=C(C=C1F)Br)N=C=S
InChI
InChI=1S/C7H3BrFNS/c8-6-3-5(9)1-2-7(6)10-4-11/h1-3H
InChIKey
SSLVXFSUADEZBQ-UHFFFAOYSA-N
Compound name
2-bromo-4-fluoro-1-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

230.91536 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.92264 127.7
[M+Na]+ 253.90458 141.7
[M-H]- 229.90808 135.0
[M+NH4]+ 248.94918 150.8
[M+K]+ 269.87852 129.1
[M+H-H2O]+ 213.91262 127.2
[M+HCOO]- 275.91356 147.2
[M+CH3COO]- 289.92921 189.2
[M+Na-2H]- 251.89003 134.4
[M]+ 230.91481 147.0
[M]- 230.91591 147.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe